脱氢乙酸与吡啶、g-吡啶配合物镉锌配位差异的合成及光谱测定

E. Carvalho, R. R. Riente, J. Villar
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引用次数: 0

摘要

DHA与过渡金属阳离子的各种配合物以其抗真菌特性而闻名。本文以Zn(DHA)2(H2O)2(2)和Cd(DHA)2(H2O)2(3)为原料,通过吡啶和吡啶取代水制备了四种新型的Zn和Cd配合物。通过红外、紫外、元素分析、热重分析和核磁共振等技术对产物进行了表征,并利用NULL脉冲序列进行了相关次数和分子间距离测量。将实验数据与DFT和PM3半经验方法的分子模拟结果进行了比较,证实了五配位锌配合物具有双锥体的几何形状,而镉配合物具有预期的八面体几何形状。这些结果表明,用Cd取代Zn会导致配位结构的重要改变,特别是当强配体参与时。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Synthesis and Spectroscopic Determination of the Coordination Differences of Cadmium and Zinc Complexes of Dehydroacetic Acid with Pyridine and g-Picoline
Various complexes of DHA with transition-metal cations are known for their antifungal properties. Here, four novel Zn and Cd complexes were prepared via the substitution of water by pyridine andg-picoline using Zn(DHA)2(H2O)2 (2) and Cd(DHA)2(H2O)2 (3) as starting materials. The products were characterized by IR, UV, elemental analysis, TGA and NMR techniques, including correlation times and intermolecular distance measurements using the NULL pulse sequence. The experimental data were compared to the molecular modeling results using DFT and the semiempirical method PM3, confirming that the pentacoordinated Zn complexes have bipyramidal geometry while the Cd complexes have the expected octahedral geometry. These results show that substitution of Zn by Cd leads to an important modification of the coordination structure, especially when strong ligands are involved.
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